N¹-[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-24,42-Bis(3-aminopropyl)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-18,39-bis[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl ]-15,33,36,45-tetrakis(4-hydroxyphenyl)-9-isobutyl-21-(4-{[2-O-(α-L-mannopyranosyl)-α-D-mannopyranosyl]oxy}phenyl)-6-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,1 0,13,16,19,22,25,28,31,34,37,40,43,46-pentadecaazacyclononatetracontan-48-yl]-N²-[(2E,4E)-2,4-octadienoyl]-L-aspartamide

More details:

• Systematic name

  N~1~-[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-24,42-Bis(3-aminopropyl)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-18,39-bis[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl ]-15,33,36,45-tetrakis(4-hydroxyphenyl)-9-isobutyl-21-(4-{[2-O-(alpha-L-mannopyranosyl)-alpha-D-mannopyranosyl]oxy}phenyl)-6-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,1 0,13,16,19,22,25,28,31,34,37,40,43,46-pentadecaazacyclononatetracontan-48-yl]-N~2~-[(2E,4E)-2,4-octadienoyl]-L-aspartamide

• SMILES

  CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CCCN)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)/C=C/C=C/CCC)[C@H](OC(=O)[C@@H](NC(=O)[C@@H](C)NC1=O)C1=CC=C(O)C(Cl)=C1)C(N)=O)C1=CC=C(O)C=C1)[C@@H](C)O)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1)[C@H](C)O)C1=CC=C(C=C1)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O)[C@@H](C)O)C1=CC=C(O)C=C1

• Std. InChi

  InChI=1S/C118H152ClN21O40/c1-8-9-10-11-15-22-81(152)126-76(50-80(122)151)106(165)140-92-98(100(123)159)179-116(175)91(65-33-44-77(150)71(119)49-65)139-101(160)55(4)125-104(163)74(47-54(2)3)127-82(153)51-124-107(166)86(60-23-34-66(146)35-24-60)135-110(169)85(58(7)145)133-112(171)88(64-31-42-70(43-32-64)176-118-99(96(157)94(155)79(53-142)178-118)180-117-97(158)95(156)93(154)78(52-141)177-117)134-103(162)72(20-16-45-120)128-105(164)75(48-59-18-13-12-14-19-59)130-108(167)83(56(5)143)132-113(172)89(62-27-38-68(148)39-28-62)137-114(173)90(63-29-40-69(149)41-30-63)136-109(168)84(57(6)144)131-102(161)73(21-17-46-121)129-111(170)87(138-115(92)174)61-25-36-67(147)37-26-61/h10-15,18-19,22-44,49,54-58,72-76,78-79,83-99,117-118,141-150,154-158H,8-9,16-17,20-21,45-48,50-53,120-121H2,1-7H3,(H2,122,151)(H2,123,159)(H,124,166)(H,125,163)(H,126,152)(H,127,153)(H,128,164)(H,129,170)(H,130,167)(H,131,161)(H,132,172)(H,133,171)(H,134,162)(H,135,169)(H,136,168)(H,137,173)(H,138,174)(H,139,160)(H,140,165)/b11-10+,22-15+/t55-,56+,57-,58-,72-,73-,74+,75+,76+,78+,79-,83+,84-,85-,86+,87-,88+,89-,90+,91+,92+,93+,94-,95-,96+,97-,98+,99+,117+,118+/m1/s1

• Std. InChIKey

  QMJRFQRMRCJRIV-CVJAPUAQSA-N

• Cite this record

  CSID:76783520, http://www.chemspider.com/Chemical-Structure.76783520.html (accessed 02:45, Jul 4, 2024)